Materials Literature
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The remarkable phase behavior for binary mixtures of large-core polynuclear aromatic species and small-core discogens cannot be explained simply in terms of net quadrupolar or charge-transfer interactions. The stable π stacking in these mixtures can instead be rationalized by invoking a complimentary polytopic interac…
Vacancy-related defect profiles have been measured for La0.5Sr0.5CoO3/(Pb0.9La0.1)(Zr0.2Ti0.8)O3/La0.5Sr0.5CoO3 ferroelectric capacitors using a variable-energy positron beam. By varying the layer thickness and the postgrowth processing in a reducing ambient, a capacitor showing oxygen deficiency dominantly in the top…
We have experimentally determined the binding energies of Xe, CH4, and Ne on samples of closed-ended single-wall nanotube (SWNT) bundles. We find values for these quantities which are larger by approximately 75% on the SWNT samples than the values found for the same adsorbates on planar graphite. We have also determin…
Thermal conductivity, resistivity, Seebeck coefficient, and structure measurements of CoSb3 with tin interstitially placed in the voids are reported. These tin-filled skutterudites were synthesized under high pressure and temperature conditions; they cannot be synthesized under “normal” synthesis approaches. The tin a…
This paper assesses the importance of three-body triple dipole interactions for quasi-one dimensional phases of He, Ne, H_2, Ar, Kr and Xe confined within interstitial channels or on the external surfaces of nanotube bundles. We find the substrate-mediated contribution to be substantial: for interstitial H_2 the well…
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $γ$, for a system of hard spheres of diameter $σ$. The calculation is performed by thermodynamic integration along a reversible path defined by cleaving, using specially constructed movable hard-spher…
How can secondary building units (SBUs) be assembled periodically in three dimensions? An answer is provided by the procedure presented here, in which virtual libraries of inorganic architectures are generated by simulations. The method uses tailored “sticky-atom” potentials, and a simulated annealing–minimization clu…
Ensemble averages are an approximation technique for connecting macroscopic and microscopic properties of a system. For systems open with respect to exchange of particles with a bath, the microscopic states are those with integer numbers of particles. When a property of the open system is represented as an ensemble av…
Eine äußerst wirksame Selbstorganisation kleiner organischer Gelbildner in verschiedenen Lösungsmitteln führt zu einem verflochtenen Netzwerk und verwandelt dabei die Flüssigkeit in ein Gel. Die neuere Entwicklung organischer Gelbildner führte u. a. zu maßgeschneiderten Gelbildnern für überkritisches CO2. Solche Stoff…
We develop continuum field model for crack propagation in brittle amorphous solids. The model is represented by equations for elastic displacements combined with the order parameter equation which accounts for the dynamics of defects. This model captures all important phenomenology of crack propagation: crack initiati…
Structural and electronic properties as well as the stability of MoS2 nanotubes are studied using the density-functional-based tight-binding method. It is found that MoS2 zigzag ( n,0) nanotubes exhibit a narrow direct band gap and MoS2 armchair ( n,n) possess a nonzero moderate direct gap. Interestingly, the ( n,n) t…
Electronic structure of deformed carbon nanotubes varies widely depending on their chirality and deformation mode. We present a framework to analyze these variations by quantifying the dispersion relation and density of states. The theory is based on the Huckel tight-binding model and confirmed by four orbital tight-b…
Small organic gelling agents very efficiently self-assemble into an entangled network in a wide variety of organic solvents, thereby turning the liquid into a gel. Recent progress in the design of organogelators led to tailor-made gelling agents for supercritical CO2. Furthermore, such agents can be used as templates…
The most stable molecular packing systems of aromatic polyester molecules have been investigated by molecular dynamics (MD) simulations performed for decamer (ten repeating units) of p-hydroxybenzoic acid (HBA) in the nematic phase. The MD simulations were started from eight possible packing structures. Among them, we…
In this article, we report silicon-based multilayered nanometer-size wires for vertical metal oxide semiconductor field effect transistor (MOSFET) and the ohmic contact of gallium nitride (GaN) field effect transistor (FET) were milled to produce trenches with a micron-scale rectangular area for a subsequent inspectio…
The aromatic copolyester of 4-hydroxybenzoic acid (HBA) and 6-hydroxy-2-naphtoic acid (HNA) shows strong SHG-activity in the nematic phase as well as the crystalline phase in spite of no absorption in the visible region. Ab initio quantum chemistry calculations of the copolyester have been carried out in order to clar…
We present the structural, magnetic and electrical properties of some manganese oxides such as Ln0.5M0.5MnO3 (Ln = La, Pr and M = Ca, Sr, Ba) in which the average ionic radius <rA> of the A site cation is varied while keeping the Mn3+/Mn4+ ratio fixed to 1. All the studied samples have a perovskite structure with rhom…
Mathematical grey interrelation analysis method was used to study the correlation of alloy elements and low steel corrosion in the splash zone. Eighteen kinds of low alloy steels were selected for 350-day experiments in a large marine corrosion environment simulating apparatus. The analysis results showed that the cor…
The orientational transition process of p-pentyl-p'-cyano-biphenyl (5CB) liquid crystal monolayers at the air-water surface during monolayer compression and the cis-trans photoisomerization process of surface azobenzene monolayer were examined using the Maxwell displacement current measurement. Using this measurement,…
The electron paramagnetic resonance (EPR) and dielectric properties of Pb5Ge3O11 crystals activated by copper ion are investigated. It is shown that Cu2+ ions replace Pb2+ in trigonal symmetry positions and occupy three off-center positions displaced from a crystal lattice site in a plane perpendicular to the polar ax…